Information card for entry 4025991

Structure parameters

• Common name: 6-Methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• Formula: C9 H8 N2 O
• Calculated formula: C9 H8 N2 O
• SMILES: O=c1n2c(cccc2ncc1)C
• Title of publication: Ring Transformation of Unsaturated N-Bridgehead Fused Pyrimidin-4(3H)-ones: Role of Repulsive Electrostatic Nonbonded Interaction
• Authors of publication: Annamária Molnár; Zoltán Mucsi; Gábor Vlád; Kálmán Simon; Tamás Holczbauer; Benjámin Podányi; Ferenc Faigl; István Hermecz
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 696 - 699
• a: 3.883 ± 0.002 Å
• b: 13.708 ± 0.008 Å
• c: 6.933 ± 0.004 Å
• α: 90°
• β: 96.545 ± 0.012°
• γ: 90°
• Cell volume: 366.6 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No